NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3164	3.16	6.756	A	0.9597
3157	3.168	6.672	A	0.9597
3152	3.172	14.8	A	0.9597
3141	3.184	15.61	A	0.9597
3134	3.19	5.296	A	0.9597
3128	3.197	10.5	A	0.9597
3128	3.197	52.82	A	0.9597
3127	3.198	15.18	A	0.9597
3122	3.203	0.8687	A	0.9597
3119	3.206	3.406	A	0.9597
3114	3.211	2.674	A	0.9597
3110	3.215	11.31	A	0.9597
3109	3.217	2.676	A	0.9597
3109	3.217	4.764	A	0.9597
3107	3.218	12.22	A	0.9597
3107	3.219	4.625	A	0.9597
3103	3.222	5.981	A	0.9597
3100	3.225	6.536	A	0.9597
3098	3.227	16.22	A	0.9597
3096	3.23	4.135	A	0.9597
3094	3.233	4.57	A	0.9597
3093	3.233	3.091	A	0.9597
3091	3.235	3.506	A	0.9597
3090	3.237	5.293	A	0.9597
3085	3.242	0.0367	A	0.9597
3083	3.244	0.0031	A	0.9597
3083	3.244	0.0481	A	0.9597
3079	3.248	0.0353	A	0.9597
1613	6.199	15.09	A	0.9691
1609	6.215	3.623	A	0.9691
1605	6.231	262.1	A	0.9691
1602	6.241	58.77	A	0.9691
1599	6.252	268.4	A	0.9691
1590	6.287	2375	A	0.9691
1586	6.305	238.1	A	0.9691
1585	6.309	271.8	A	0.9691
1577	6.342	19.85	A	0.9691
1572	6.361	312.3	A	0.9691
1571	6.366	200.2	A	0.9691
1566	6.388	178	A	0.9691
1559	6.415	341	A	0.9691
1549	6.456	92.61	A	0.9691
1541	6.491	324	A	0.9691
1533	6.523	3.164	A	0.9691
1532	6.527	68.59	A	0.9691
1517	6.59	18.81	A	0.9691
1508	6.633	39.46	A	0.9691
1503	6.653	45.2	A	0.9691
1500	6.667	8.252	A	0.9691
1490	6.712	189.9	A	0.9691
1485	6.732	50.91	A	0.9691
1478	6.766	25.05	A	0.9691
1477	6.773	41	A	0.9691
1468	6.811	5.843	A	0.9691
1468	6.813	6.959	A	0.9691
1461	6.844	90.25	A	0.9691
1454	6.876	42.4	A	0.9691
1453	6.884	437.2	A	0.9691
1445	6.921	226.7	A	0.9691
1440	6.945	16.15	A	0.9691
1435	6.969	99.28	A	0.9691
1431	6.988	27.55	A	0.9691
1425	7.017	30.57	A	0.9691
1402	7.13	117.7	A	0.9691
1402	7.134	80.63	A	0.9691
1389	7.201	31.22	A	0.9691
1387	7.21	84.32	A	0.9691
1377	7.261	19.12	A	0.9691
1375	7.274	93.89	A	0.9691
1367	7.317	107.1	A	0.9691
1363	7.338	173.9	A	0.9691
1356	7.375	268.4	A	0.9691
1350	7.407	14.19	A	0.9691
1346	7.429	22.81	A	0.9691
1344	7.438	49.75	A	0.9691
1339	7.467	237.3	A	0.9691
1336	7.484	97.16	A	0.9691
1330	7.516	573.1	A	0.9691
1326	7.54	483.1	A	0.9691
1322	7.562	113.4	A	0.9691
1320	7.579	132.3	A	0.9691
1319	7.584	106.4	A	0.9691
1307	7.65	227.6	A	0.9691
1299	7.701	278.2	A	0.9691
1296	7.714	594	A	0.9691
1290	7.754	94.01	A	0.9691
1279	7.817	195.4	A	0.9691
1274	7.847	16.42	A	0.9691
1267	7.89	81.34	A	0.9691
1262	7.924	113.8	A	0.9691
1259	7.942	78.7	A	0.9691
1255	7.967	188	A	0.9691
1249	8.006	505	A	0.9691
1244	8.037	517.9	A	0.9691
1241	8.058	344.2	A	0.9691
1234	8.105	333.3	A	0.9691
1228	8.141	761.4	A	0.9691
1214	8.236	81.92	A	0.9691
1208	8.277	293.6	A	0.9691
1195	8.368	29.23	A	0.9691
1187	8.427	24.13	A	0.9691
1182	8.461	107.5	A	0.9691
1179	8.484	18.47	A	0.9691
1176	8.502	20.82	A	0.9691
1171	8.54	136.8	A	0.9691
1157	8.641	32	A	0.9691
1153	8.669	3.513	A	0.9691
1134	8.819	5.495	A	0.9691
1127	8.871	12.13	A	0.9691
1118	8.941	7.56	A	0.9691
1109	9.014	62.89	A	0.9691
1105	9.05	20.11	A	0.9691
1097	9.116	19.24	A	0.9691
1082	9.243	24.42	A	0.9794
1076	9.292	33.35	A	0.9794
1073	9.321	1.123	A	0.9794
1072	9.329	13.86	A	0.9794
1063	9.404	13.37	A	0.9794
1058	9.453	86.04	A	0.9794
1055	9.478	3.692	A	0.9794
1036	9.651	7.882	A	0.9794
1025	9.757	56.54	A	0.9794
996.8	10.03	28.51	A	0.9794
995.2	10.05	0.1333	A	0.9794
994.3	10.06	40.28	A	0.9794
992.6	10.07	73.43	A	0.9794
989.4	10.11	0.2023	A	0.9794
987.5	10.13	0.0026	A	0.9794
986.6	10.14	42.88	A	0.9794
981.7	10.19	0.0364	A	0.9794
975.5	10.25	0	A	0.9794
957.5	10.44	0.2665	A	0.9794
950.7	10.52	0.0304	A	0.9794
944.6	10.59	0.0177	A	0.9794
941.8	10.62	0.9101	A	0.9794
936.5	10.68	15.56	A	0.9794
933.2	10.72	0.2212	A	0.9794
930.6	10.75	0.158	A	0.9794
926	10.8	0.0217	A	0.9794
908	11.01	0	A	0.9794
904.8	11.05	26.88	A	0.9794
891.8	11.21	88.89	A	0.9794
860.8	11.62	27.35	A	0.9794
860.2	11.63	0.4749	A	0.9794
859.8	11.63	0.6322	A	0.9794
858.7	11.65	1.175	A	0.9794
857.9	11.66	0.1998	A	0.9794
837.7	11.94	8.745	A	0.9794
827.9	12.08	27.94	A	0.9794
826.6	12.1	2.758	A	0.9794
825.1	12.12	76.37	A	0.9794
818.3	12.22	4.311	A	0.9794
806	12.41	9.033	A	0.9794
804.3	12.43	8.64	A	0.9794
796.6	12.55	12.42	A	0.9794
796	12.56	10.9	A	0.9794
785.3	12.73	118	A	0.9794
775	12.9	2.806	A	0.9794
765.6	13.06	29.74	A	0.9794
762.7	13.11	59.94	A	0.9794
760.5	13.15	5.29	A	0.9794
760	13.16	3.661	A	0.9794
758	13.19	51.37	A	0.9794
751.8	13.3	36.65	A	0.9794
740.6	13.5	3.325	A	0.9794
740.3	13.51	38.64	A	0.9794
736	13.59	6.015	A	0.9794
718.6	13.92	7.971	A	0.9794
717.9	13.93	0.1554	A	0.9794
715.3	13.98	1.484	A	0.9794
707.5	14.13	0.4232	A	0.9794
704	14.2	14.66	A	0.9794
701.3	14.26	81.33	A	0.9794
696.7	14.35	0.3757	A	0.9794
689.9	14.5	4.849	A	0.9794
689.7	14.5	13.43	A	0.9794
677.7	14.76	49.72	A	0.9794
676.3	14.79	0.2511	A	0.9794
668.4	14.96	0.3696	A	0.9794
664.9	15.04	1.988	A	0.9794
655.6	15.25	1.563	A	0.9794
652	15.34	43.55	A	0.9794
639.7	15.63	19.59	A	0.9794
630.6	15.86	1.046	A	0.9794
629.9	15.88	1.44	A	0.9794
620.8	16.11	14.66	A	0.9794
618.8	16.16	0.1737	A	0.9794
612.7	16.32	26.95	A	0.9794
612.3	16.33	19.05	A	0.9794
604	16.56	1.006	A	0.9794
601.3	16.63	8.703	A	0.9794
596.3	16.77	33.66	A	0.9794
592.9	16.87	2.364	A	0.9794
576.1	17.36	4.287	A	0.9794
570.8	17.52	0.6204	A	0.9794
566.5	17.65	0.0021	A	0.9794
557.6	17.93	1.105	A	0.9794
550.2	18.18	1.324	A	0.9794
541.2	18.48	2.027	A	0.9794
539.7	18.53	0.8269	A	0.9794
524.6	19.06	0.2767	A	0.9794
523	19.12	0.0054	A	0.9794
519.4	19.25	0.3745	A	0.9794
519.3	19.26	0.6004	A	0.9794
502.7	19.89	0.2672	A	0.9794
485.8	20.58	0.9993	A	0.9794
478.4	20.9	6.493	A	0.9794
465.1	21.5	0.0322	A	0.9794
458.9	21.79	0.1452	A	0.9794
457.5	21.86	0.2456	A	0.9794
452.5	22.1	5.336	A	0.9794
446.7	22.39	6.993	A	0.9794
436.7	22.9	0.2949	A	0.9794
433.6	23.06	0.1265	A	0.9794
432	23.15	43.48	A	0.9794
425.5	23.5	5.335	A	0.9794
415.3	24.08	4.004	A	0.9794
406.2	24.62	1.845	A	0.9794
405.4	24.67	0.2974	A	0.9794
399.9	25.01	11.41	A	0.9794
382.3	26.16	0.0036	A	0.9794
373.4	26.78	0.4134	A	0.9794
369.8	27.04	15.48	A	0.9794
346.3	28.88	13.73	A	0.9794
334.4	29.9	0.0047	A	0.9794
313.8	31.86	0.132	A	0.9794
303.5	32.95	0.3459	A	0.9794
303.2	32.98	2.976	A	0.9794
290.9	34.37	23.29	A	0.9794
290	34.48	3.27	A	0.9794
278.2	35.94	1.184	A	0.9794
276.2	36.2	1.214	A	0.9794
259.4	38.56	0.0245	A	0.9794
254.2	39.35	0.0633	A	0.9794
252.3	39.64	7.276	A	0.9794
215.6	46.37	2.635	A	0.9794
213.4	46.86	0.2932	A	0.9794
188.5	53.05	1.045	A	0.9794
161.7	61.83	8.105	A	0.9794
155	64.53	1.704	A	0.9794
150.7	66.36	6.878	A	0.9794
140.1	71.38	0.0021	A	0.9794
123.3	81.11	2.013	A	0.9794
123.1	81.21	0.0442	A	0.9794
120.5	82.98	0.4576	A	0.9794
117.1	85.37	0.0279	A	0.9794
76.38	130.9	3.111	A	0.9794
70.82	141.2	0.0042	A	0.9794
65.82	151.9	0.0416	A	0.9794
63.9	156.5	0.0059	A	0.9794
57.67	173.4	0.4716	A	0.9794
52.35	191	0.6979	A	0.9794
37.19	268.9	0.0154	A	0.9794
32.22	310.4	0.0168	A	0.9794
17.03	587.3	0.0089	A	0.9794
11.48	871.2	0.1372	A	0.9794
7.148	1399	0.0142	A	0.9794
3.304	3026	0.047	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS